6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one

C21H21N3O6S2 — CID 53112799

IUPAC6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C21H21N3O6S2/c1-2-24-16-5-4-15(12-19(16)31-21(24)26)32(27,28)23-9-7-22(8-10-23)20(25)14-3-6-17-18(11-14)30-13-29-17/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyHHPDATNRMKKTNP-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.96
Rot. Bonds4

About 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one

6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one (PubChem CID 53112799) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
PubChem CID53112799
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C21H21N3O6S2/c1-2-24-16-5-4-15(12-19(16)31-21(24)26)32(27,28)23-9-7-22(8-10-23)20(25)14-3-6-17-18(11-14)30-13-29-17/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyHHPDATNRMKKTNP-UHFFFAOYSA-N
XLogP1.96
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one (CID 53112799) is 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one is CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
The InChIKey is HHPDATNRMKKTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-2-24-16-5-4-15(12-19(16)31-21(24)26)32(27,28)23-9-7-22(8-10-23)20(25)14-3-6-17-18(11-14)30-13-29-17/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one?
6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one has a molecular weight of 475.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).